3-[4-[4-(difluoromethyl)phenyl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[3-[5-(difluoromethyl)pyrazin-2-yl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide

C94H76F22N14O12S4 — CID 161097274

IUPAC3-[4-[4-(difluoromethyl)phenyl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[3-[5-(difluoromethyl)pyrazin-2-yl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(CCc1cc(-c2ccc(C(F)F)cc2)c(F)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(NCc1cc(F)cc(-c2ccc(C(F)(F)F)nn2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(NCc1cc(F)cc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(NCc1cc(F)cc(-c2cnc(C(F)F)cn2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H21F5N2O3S.2C23H18F6N4O3S.C23H19F5N4O3S/c26-17-5-8-20(9-6-17)36(34,35)32-14-18(27)11-23(32)24(33)10-7-19-12-21(22(28)13-31-19)15-1-3-16(4-2-15)25(29)30;24-16-1-3-19(4-2-16)37(35,36)33-12-18(26)8-20(33)21(34)30-9-13-5-14(7-17(25)6-13)15-10-31-22(32-11-15)23(27,28)29;24-15-1-3-18(4-2-15)37(35,36)33-12-17(26)10-20(33)22(34)30-11-13-7-14(9-16(25)8-13)19-5-6-21(32-31-19)23(27,28)29;24-15-1-3-18(4-2-15)36(34,35)32-12-17(26)8-21(32)23(33)31-9-13-5-14(7-16(25)6-13)19-10-30-20(11-29-19)22(27)28/h1-6,8-9,12-13,18,23,25H,7,10-11,14H2;1-7,10-11,18,20H,8-9,12H2,(H,30,34);1-9,17,20H,10-12H2,(H,30,34);1-7,10-11,17,21-22H,8-9,12H2,(H,31,33)/t18-,23+;18-,20+;17-,20+;17-,21+/m1111/s1
InChIKeyUHYNOENVINFFOD-MVIOXAABSA-N
MW2139.95 g/mol
LogP16.76
Rot. Bonds27

About 3-[4-[4-(difluoromethyl)phenyl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[3-[5-(difluoromethyl)pyrazin-2-yl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide

3-[4-[4-(difluoromethyl)phenyl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[3-[5-(difluoromethyl)pyrazin-2-yl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 161097274) has the molecular formula C94H76F22N14O12S4 and a molecular weight of 2139.95 g/mol. Its IUPAC name is 3-[4-[4-(difluoromethyl)phenyl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[3-[5-(difluoromethyl)pyrazin-2-yl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name3-[4-[4-(difluoromethyl)phenyl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[3-[5-(difluoromethyl)pyrazin-2-yl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID161097274
Molecular FormulaC94H76F22N14O12S4
Molecular Weight2139.95 g/mol
Exact Mass2138.43
IUPAC Name3-[4-[4-(difluoromethyl)phenyl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[3-[5-(difluoromethyl)pyrazin-2-yl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(CCc1cc(-c2ccc(C(F)F)cc2)c(F)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(NCc1cc(F)cc(-c2ccc(C(F)(F)F)nn2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(NCc1cc(F)cc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(NCc1cc(F)cc(-c2cnc(C(F)F)cn2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H21F5N2O3S.2C23H18F6N4O3S.C23H19F5N4O3S/c26-17-5-8-20(9-6-17)36(34,35)32-14-18(27)11-23(32)24(33)10-7-19-12-21(22(28)13-31-19)15-1-3-16(4-2-15)25(29)30;24-16-1-3-19(4-2-16)37(35,36)33-12-18(26)8-20(33)21(34)30-9-13-5-14(7-17(25)6-13)15-10-31-22(32-11-15)23(27,28)29;24-15-1-3-18(4-2-15)37(35,36)33-12-17(26)10-20(33)22(34)30-11-13-7-14(9-16(25)8-13)19-5-6-21(32-31-19)23(27,28)29;24-15-1-3-18(4-2-15)36(34,35)32-12-17(26)8-21(32)23(33)31-9-13-5-14(7-16(25)6-13)19-10-30-20(11-29-19)22(27)28/h1-6,8-9,12-13,18,23,25H,7,10-11,14H2;1-7,10-11,18,20H,8-9,12H2,(H,30,34);1-9,17,20H,10-12H2,(H,30,34);1-7,10-11,17,21-22H,8-9,12H2,(H,31,33)/t18-,23+;18-,20+;17-,20+;17-,21+/m1111/s1
InChIKeyUHYNOENVINFFOD-MVIOXAABSA-N
XLogP16.76
TPSA344.12 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002139.95
LogP ≤ 516.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze 3-[4-[4-(difluoromethyl)phenyl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[3-[5-(difluoromethyl)pyrazin-2-yl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(difluoromethyl)phenyl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[3-[5-(difluoromethyl)pyrazin-2-yl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 3-[4-[4-(difluoromethyl)phenyl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[3-[5-(difluoromethyl)pyrazin-2-yl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 161097274) is 3-[4-[4-(difluoromethyl)phenyl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[3-[5-(difluoromethyl)pyrazin-2-yl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 3-[4-[4-(difluoromethyl)phenyl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[3-[5-(difluoromethyl)pyrazin-2-yl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 3-[4-[4-(difluoromethyl)phenyl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[3-[5-(difluoromethyl)pyrazin-2-yl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide is O=C(CCc1cc(-c2ccc(C(F)F)cc2)c(F)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(NCc1cc(F)cc(-c2ccc(C(F)(F)F)nn2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(NCc1cc(F)cc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(NCc1cc(F)cc(-c2cnc(C(F)F)cn2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[4-[4-(difluoromethyl)phenyl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[3-[5-(difluoromethyl)pyrazin-2-yl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is UHYNOENVINFFOD-MVIOXAABSA-N. The full InChI is InChI=1S/C25H21F5N2O3S.2C23H18F6N4O3S.C23H19F5N4O3S/c26-17-5-8-20(9-6-17)36(34,35)32-14-18(27)11-23(32)24(33)10-7-19-12-21(22(28)13-31-19)15-1-3-16(4-2-15)25(29)30;24-16-1-3-19(4-2-16)37(35,36)33-12-18(26)8-20(33)21(34)30-9-13-5-14(7-17(25)6-13)15-10-31-22(32-11-15)23(27,28)29;24-15-1-3-18(4-2-15)37(35,36)33-12-17(26)10-20(33)22(34)30-11-13-7-14(9-16(25)8-13)19-5-6-21(32-31-19)23(27,28)29;24-15-1-3-18(4-2-15)36(34,35)32-12-17(26)8-21(32)23(33)31-9-13-5-14(7-16(25)6-13)19-10-30-20(11-29-19)22(27)28/h1-6,8-9,12-13,18,23,25H,7,10-11,14H2;1-7,10-11,18,20H,8-9,12H2,(H,30,34);1-9,17,20H,10-12H2,(H,30,34);1-7,10-11,17,21-22H,8-9,12H2,(H,31,33)/t18-,23+;18-,20+;17-,20+;17-,21+/m1111/s1.
What are the key properties of 3-[4-[4-(difluoromethyl)phenyl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[3-[5-(difluoromethyl)pyrazin-2-yl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
3-[4-[4-(difluoromethyl)phenyl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[3-[5-(difluoromethyl)pyrazin-2-yl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 2139.95 g/mol, XLogP of 16.76, 27 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(difluoromethyl)phenyl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;(2S,4R)-N-[[3-[5-(difluoromethyl)pyrazin-2-yl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 161097274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).